NP-MRD: Showing NP-Card for Thalassospiramide A2 (NP0011365)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 21:05:06 UTC

Updated at

2021-07-15 17:08:43 UTC

NP-MRD ID

NP0011365

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Thalassospiramide A2

Provided By

NPAtlas

Description

Thalassospiramide A2 is found in Thalassospira sp. CNJ-328.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121383D          

145146  0  0  0  0            999 V2000
   16.4785   -3.4396   -2.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3527   -2.9287   -1.8362 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7055   -3.2465   -0.4266 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7183   -2.8480    0.5825 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4413   -1.4458    0.8353 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9296   -0.5411   -0.2077 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6712    0.8049    0.5142 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1258    1.8380   -0.3903 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8327    1.5428   -1.0668 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7030    1.2655   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8763    1.0281    1.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3429    1.2586   -0.6718 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3063    0.9669    0.2598 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9980    2.3251    0.9950 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9850    2.0361    1.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507    0.5136   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8786    0.5656   -1.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9853   -0.0004    0.4341 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7446   -0.4009   -0.1538 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6356   -0.1435    0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9382   -0.4428    2.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    0.3746    0.4457 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    0.6459    1.2945 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6969    0.4550    2.8053 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9876   -0.8436    3.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671    1.9458    1.2227 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6113    2.9814    1.4846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461    2.3641    0.2577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5990    1.5404    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4694    0.3268    0.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192    2.2346    0.1900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1259    1.6633    0.2744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0813    2.4337   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6926    3.3968   -1.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4864    2.1262   -0.5523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4432    2.8779   -1.2901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2680    3.7738   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8425    3.3466    0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8164    2.0426    1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1767    1.9610    2.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3624    0.8138    0.8264 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7126    0.4132    0.6585 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.7165    1.5012    0.9937 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.1149    0.9208    0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5947    1.7744    2.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0800   -0.3341   -0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1737   -1.0399   -0.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5184   -0.4508   -1.8125 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3981   -0.0804   -2.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2123   -0.8928   -2.2272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2438   -2.2949   -2.8602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7270   -3.3221   -1.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7501   -3.9682   -1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0857   -4.9583   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4060   -5.3257   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7529   -6.3323    0.7614 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3662   -4.6842   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0227   -3.7014   -1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6168   -0.0160   -3.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7855   -0.3214   -4.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8856    1.1162   -2.9463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3657    2.1857   -2.2065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5707    1.6671    1.7490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5946    3.0175    2.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7837    0.6241    2.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7120   -1.9212   -0.3691 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8204   -2.3750   -1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7955   -2.6435    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5567   -4.5300   -2.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1598   -3.1748   -3.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4079   -2.9221   -2.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4683   -3.5410   -2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1330   -1.9143   -2.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8509   -4.3742   -0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7440   -2.8473   -0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9649   -3.3186    1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7049   -3.3679    0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3751   -0.9314    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7272   -1.3685    1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0278   -0.8080   -0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7235   -0.2289   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6736    1.1881    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0739    0.6778    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9097    2.1137   -1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9824    2.7739    0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5823    2.4570   -1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9968    0.7371   -1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1900    1.4618   -1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6069    0.3168    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9097    2.6805    1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6077    2.9631    0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1251    2.2799    1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -0.1000    1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988    0.0299   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287    0.5921   -0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626   -0.2299    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428    1.1219    2.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    0.7720    3.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103   -1.4573    3.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    2.0198    2.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652    3.7971    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936    3.4488    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039    2.4006   -0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    3.2753   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0891    0.6151   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7620    1.3060    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8192    3.5966   -1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3901    4.8017   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4089    4.1462    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6565    0.0441    0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8910   -0.3335    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6520    2.3772    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4306    0.9214   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2681    0.0030    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7928    1.6811    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5102    1.4441    3.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7529    1.2230    2.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5414    2.8739    2.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4412   -0.3731   -2.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3065    0.9997   -3.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1240   -0.6130   -3.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4544   -0.9666   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7913   -2.2647   -3.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1900   -2.5070   -3.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6919   -3.6963   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3040   -5.4469    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7217   -6.6050    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3940   -4.9548   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7492   -3.1733   -2.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6873    2.9698   -2.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3252    1.9744   -1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6417    1.2919    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4472    3.1320    3.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6895    3.1012    3.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6549    3.8684    1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7567   -0.2945    1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3906    0.2580    3.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7962    0.9505    2.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449   -2.1494   -0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6469   -1.8989   -2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8075   -2.0815   -0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7379   -3.4737   -1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8191   -2.7105    1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1620   -3.6853    0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5158   -2.0709    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  2  0  0  0  0
 50 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 32 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 19 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 62 36  1  0  0  0  0
 58 52  1  0  0  0  0
  1 69  1  0  0  0  0
  1 70  1  0  0  0  0
  1 71  1  0  0  0  0
  2 72  1  0  0  0  0
  2 73  1  0  0  0  0
  3 74  1  0  0  0  0
  3 75  1  0  0  0  0
  4 76  1  0  0  0  0
  4 77  1  0  0  0  0
  5 78  1  0  0  0  0
  5 79  1  0  0  0  0
  6 80  1  0  0  0  0
  6 81  1  0  0  0  0
  7 82  1  0  0  0  0
  7 83  1  0  0  0  0
  8 84  1  0  0  0  0
  8 85  1  0  0  0  0
  9 86  1  0  0  0  0
  9 87  1  0  0  0  0
 12 88  1  0  0  0  0
 13 89  1  1  0  0  0
 14 90  1  0  0  0  0
 14 91  1  0  0  0  0
 15 92  1  0  0  0  0
 18 93  1  0  0  0  0
 19 94  1  6  0  0  0
 22 95  1  0  0  0  0
 23 96  1  6  0  0  0
 24 97  1  0  0  0  0
 24 98  1  0  0  0  0
 25 99  1  0  0  0  0
 26100  1  1  0  0  0
 27101  1  0  0  0  0
 28102  1  0  0  0  0
 28103  1  0  0  0  0
 31104  1  0  0  0  0
 32105  1  6  0  0  0
 35106  1  0  0  0  0
 36107  1  6  0  0  0
 37108  1  0  0  0  0
 38109  1  0  0  0  0
 41110  1  0  0  0  0
 42111  1  1  0  0  0
 43112  1  6  0  0  0
 44113  1  0  0  0  0
 44114  1  0  0  0  0
 44115  1  0  0  0  0
 45116  1  0  0  0  0
 45117  1  0  0  0  0
 45118  1  0  0  0  0
 49119  1  0  0  0  0
 49120  1  0  0  0  0
 49121  1  0  0  0  0
 50122  1  1  0  0  0
 51123  1  0  0  0  0
 51124  1  0  0  0  0
 53125  1  0  0  0  0
 54126  1  0  0  0  0
 56127  1  0  0  0  0
 57128  1  0  0  0  0
 58129  1  0  0  0  0
 62130  1  0  0  0  0
 62131  1  0  0  0  0
 63132  1  6  0  0  0
 64133  1  0  0  0  0
 64134  1  0  0  0  0
 64135  1  0  0  0  0
 65136  1  0  0  0  0
 65137  1  0  0  0  0
 65138  1  0  0  0  0
 66139  1  6  0  0  0
 67140  1  0  0  0  0
 67141  1  0  0  0  0
 67142  1  0  0  0  0
 68143  1  0  0  0  0
 68144  1  0  0  0  0
 68145  1  0  0  0  0
M  END

     RDKit          3D

145146  0  0  0  0  0  0  0  0999 V2000
   16.4785   -3.4396   -2.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3527   -2.9287   -1.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7055   -3.2465   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7183   -2.8480    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4413   -1.4458    0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9296   -0.5411   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6712    0.8049    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1258    1.8380   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8327    1.5428   -1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7030    1.2655   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8763    1.0281    1.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3429    1.2586   -0.6718 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3063    0.9669    0.2598 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9980    2.3251    0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9850    2.0361    1.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507    0.5136   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8786    0.5656   -1.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9853   -0.0004    0.4341 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7446   -0.4009   -0.1538 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6356   -0.1435    0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9382   -0.4428    2.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    0.3746    0.4457 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    0.6459    1.2945 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6969    0.4550    2.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9876   -0.8436    3.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671    1.9458    1.2227 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6113    2.9814    1.4846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461    2.3641    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5990    1.5404    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4694    0.3268    0.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192    2.2346    0.1900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1259    1.6633    0.2744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0813    2.4337   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6926    3.3968   -1.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4864    2.1262   -0.5523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4432    2.8779   -1.2901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2680    3.7738   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8425    3.3466    0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8164    2.0426    1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1767    1.9610    2.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3624    0.8138    0.8264 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7126    0.4132    0.6585 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.7165    1.5012    0.9937 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.1149    0.9208    0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5947    1.7744    2.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0800   -0.3341   -0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1737   -1.0399   -0.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5184   -0.4508   -1.8125 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3981   -0.0804   -2.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2123   -0.8928   -2.2272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2438   -2.2949   -2.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7270   -3.3221   -1.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7501   -3.9682   -1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0857   -4.9583   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4060   -5.3257   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7529   -6.3323    0.7614 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3662   -4.6842   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0227   -3.7014   -1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6168   -0.0160   -3.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7855   -0.3214   -4.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8856    1.1162   -2.9463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3657    2.1857   -2.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5707    1.6671    1.7490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5946    3.0175    2.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7837    0.6241    2.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7120   -1.9212   -0.3691 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8204   -2.3750   -1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7955   -2.6435    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5567   -4.5300   -2.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1598   -3.1748   -3.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4079   -2.9221   -2.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4683   -3.5410   -2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1330   -1.9143   -2.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8509   -4.3742   -0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7440   -2.8473   -0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9649   -3.3186    1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7049   -3.3679    0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3751   -0.9314    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7272   -1.3685    1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0278   -0.8080   -0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7235   -0.2289   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6736    1.1881    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0739    0.6778    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9097    2.1137   -1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9824    2.7739    0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5823    2.4570   -1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9968    0.7371   -1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1900    1.4618   -1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6069    0.3168    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9097    2.6805    1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6077    2.9631    0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1251    2.2799    1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -0.1000    1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988    0.0299   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287    0.5921   -0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626   -0.2299    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428    1.1219    2.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    0.7720    3.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103   -1.4573    3.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    2.0198    2.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652    3.7971    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936    3.4488    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039    2.4006   -0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    3.2753   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0891    0.6151   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7620    1.3060    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8192    3.5966   -1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3901    4.8017   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4089    4.1462    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6565    0.0441    0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8910   -0.3335    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6520    2.3772    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4306    0.9214   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2681    0.0030    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7928    1.6811    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5102    1.4441    3.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7529    1.2230    2.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5414    2.8739    2.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4412   -0.3731   -2.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3065    0.9997   -3.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1240   -0.6130   -3.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4544   -0.9666   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7913   -2.2647   -3.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1900   -2.5070   -3.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6919   -3.6963   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3040   -5.4469    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7217   -6.6050    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3940   -4.9548   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7492   -3.1733   -2.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6873    2.9698   -2.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3252    1.9744   -1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6417    1.2919    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4472    3.1320    3.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6895    3.1012    3.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6549    3.8684    1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7567   -0.2945    1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3906    0.2580    3.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7962    0.9505    2.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449   -2.1494   -0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6469   -1.8989   -2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8075   -2.0815   -0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7379   -3.4737   -1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8191   -2.7105    1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1620   -3.6853    0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5158   -2.0709    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 42 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 55 57  1  0
 57 58  2  0
 50 59  1  0
 59 60  2  0
 59 61  1  0
 61 62  1  0
 32 63  1  0
 63 64  1  0
 63 65  1  0
 19 66  1  0
 66 67  1  0
 66 68  1  0
 62 36  1  0
 58 52  1  0
  1 69  1  0
  1 70  1  0
  1 71  1  0
  2 72  1  0
  2 73  1  0
  3 74  1  0
  3 75  1  0
  4 76  1  0
  4 77  1  0
  5 78  1  0
  5 79  1  0
  6 80  1  0
  6 81  1  0
  7 82  1  0
  7 83  1  0
  8 84  1  0
  8 85  1  0
  9 86  1  0
  9 87  1  0
 12 88  1  0
 13 89  1  1
 14 90  1  0
 14 91  1  0
 15 92  1  0
 18 93  1  0
 19 94  1  6
 22 95  1  0
 23 96  1  6
 24 97  1  0
 24 98  1  0
 25 99  1  0
 26100  1  1
 27101  1  0
 28102  1  0
 28103  1  0
 31104  1  0
 32105  1  6
 35106  1  0
 36107  1  6
 37108  1  0
 38109  1  0
 41110  1  0
 42111  1  1
 43112  1  6
 44113  1  0
 44114  1  0
 44115  1  0
 45116  1  0
 45117  1  0
 45118  1  0
 49119  1  0
 49120  1  0
 49121  1  0
 50122  1  1
 51123  1  0
 51124  1  0
 53125  1  0
 54126  1  0
 56127  1  0
 57128  1  0
 58129  1  0
 62130  1  0
 62131  1  0
 63132  1  6
 64133  1  0
 64134  1  0
 64135  1  0
 65136  1  0
 65137  1  0
 65138  1  0
 66139  1  6
 67140  1  0
 67141  1  0
 67142  1  0
 68143  1  0
 68144  1  0
 68145  1  0
M  END


  Mrv1652307012121383D          

145146  0  0  0  0            999 V2000
   16.4785   -3.4396   -2.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3527   -2.9287   -1.8362 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7055   -3.2465   -0.4266 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7183   -2.8480    0.5825 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4413   -1.4458    0.8353 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9296   -0.5411   -0.2077 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6712    0.8049    0.5142 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1258    1.8380   -0.3903 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8327    1.5428   -1.0668 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7030    1.2655   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8763    1.0281    1.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3429    1.2586   -0.6718 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3063    0.9669    0.2598 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9980    2.3251    0.9950 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9850    2.0361    1.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507    0.5136   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8786    0.5656   -1.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9853   -0.0004    0.4341 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7446   -0.4009   -0.1538 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6356   -0.1435    0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9382   -0.4428    2.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    0.3746    0.4457 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    0.6459    1.2945 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6969    0.4550    2.8053 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9876   -0.8436    3.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671    1.9458    1.2227 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6113    2.9814    1.4846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461    2.3641    0.2577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5990    1.5404    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4694    0.3268    0.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192    2.2346    0.1900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1259    1.6633    0.2744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0813    2.4337   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6926    3.3968   -1.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4864    2.1262   -0.5523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4432    2.8779   -1.2901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2680    3.7738   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8425    3.3466    0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8164    2.0426    1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1767    1.9610    2.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3624    0.8138    0.8264 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7126    0.4132    0.6585 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.7165    1.5012    0.9937 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.1149    0.9208    0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5947    1.7744    2.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0800   -0.3341   -0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1737   -1.0399   -0.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5184   -0.4508   -1.8125 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3981   -0.0804   -2.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2123   -0.8928   -2.2272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2438   -2.2949   -2.8602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7270   -3.3221   -1.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7501   -3.9682   -1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0857   -4.9583   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4060   -5.3257   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7529   -6.3323    0.7614 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3662   -4.6842   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0227   -3.7014   -1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6168   -0.0160   -3.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7855   -0.3214   -4.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8856    1.1162   -2.9463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3657    2.1857   -2.2065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5707    1.6671    1.7490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5946    3.0175    2.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7837    0.6241    2.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7120   -1.9212   -0.3691 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8204   -2.3750   -1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7955   -2.6435    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5567   -4.5300   -2.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1598   -3.1748   -3.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4079   -2.9221   -2.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4683   -3.5410   -2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1330   -1.9143   -2.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8509   -4.3742   -0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7440   -2.8473   -0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9649   -3.3186    1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7049   -3.3679    0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3751   -0.9314    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7272   -1.3685    1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0278   -0.8080   -0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7235   -0.2289   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6736    1.1881    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0739    0.6778    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9097    2.1137   -1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9824    2.7739    0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5823    2.4570   -1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9968    0.7371   -1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1900    1.4618   -1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6069    0.3168    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9097    2.6805    1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6077    2.9631    0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1251    2.2799    1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -0.1000    1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988    0.0299   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287    0.5921   -0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626   -0.2299    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428    1.1219    2.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    0.7720    3.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103   -1.4573    3.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    2.0198    2.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652    3.7971    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936    3.4488    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039    2.4006   -0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    3.2753   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0891    0.6151   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7620    1.3060    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8192    3.5966   -1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3901    4.8017   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4089    4.1462    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6565    0.0441    0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8910   -0.3335    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6520    2.3772    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4306    0.9214   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2681    0.0030    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7928    1.6811    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5102    1.4441    3.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7529    1.2230    2.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5414    2.8739    2.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4412   -0.3731   -2.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3065    0.9997   -3.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1240   -0.6130   -3.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4544   -0.9666   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7913   -2.2647   -3.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1900   -2.5070   -3.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6919   -3.6963   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3040   -5.4469    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7217   -6.6050    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3940   -4.9548   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7492   -3.1733   -2.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6873    2.9698   -2.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3252    1.9744   -1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6417    1.2919    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4472    3.1320    3.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6895    3.1012    3.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6549    3.8684    1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7567   -0.2945    1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3906    0.2580    3.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7962    0.9505    2.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449   -2.1494   -0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6469   -1.8989   -2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8075   -2.0815   -0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7379   -3.4737   -1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8191   -2.7105    1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1620   -3.6853    0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5158   -2.0709    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  2  0  0  0  0
 50 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 32 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 19 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 62 36  1  0  0  0  0
 58 52  1  0  0  0  0
  1 69  1  0  0  0  0
  1 70  1  0  0  0  0
  1 71  1  0  0  0  0
  2 72  1  0  0  0  0
  2 73  1  0  0  0  0
  3 74  1  0  0  0  0
  3 75  1  0  0  0  0
  4 76  1  0  0  0  0
  4 77  1  0  0  0  0
  5 78  1  0  0  0  0
  5 79  1  0  0  0  0
  6 80  1  0  0  0  0
  6 81  1  0  0  0  0
  7 82  1  0  0  0  0
  7 83  1  0  0  0  0
  8 84  1  0  0  0  0
  8 85  1  0  0  0  0
  9 86  1  0  0  0  0
  9 87  1  0  0  0  0
 12 88  1  0  0  0  0
 13 89  1  1  0  0  0
 14 90  1  0  0  0  0
 14 91  1  0  0  0  0
 15 92  1  0  0  0  0
 18 93  1  0  0  0  0
 19 94  1  6  0  0  0
 22 95  1  0  0  0  0
 23 96  1  6  0  0  0
 24 97  1  0  0  0  0
 24 98  1  0  0  0  0
 25 99  1  0  0  0  0
 26100  1  1  0  0  0
 27101  1  0  0  0  0
 28102  1  0  0  0  0
 28103  1  0  0  0  0
 31104  1  0  0  0  0
 32105  1  6  0  0  0
 35106  1  0  0  0  0
 36107  1  6  0  0  0
 37108  1  0  0  0  0
 38109  1  0  0  0  0
 41110  1  0  0  0  0
 42111  1  1  0  0  0
 43112  1  6  0  0  0
 44113  1  0  0  0  0
 44114  1  0  0  0  0
 44115  1  0  0  0  0
 45116  1  0  0  0  0
 45117  1  0  0  0  0
 45118  1  0  0  0  0
 49119  1  0  0  0  0
 49120  1  0  0  0  0
 49121  1  0  0  0  0
 50122  1  1  0  0  0
 51123  1  0  0  0  0
 51124  1  0  0  0  0
 53125  1  0  0  0  0
 54126  1  0  0  0  0
 56127  1  0  0  0  0
 57128  1  0  0  0  0
 58129  1  0  0  0  0
 62130  1  0  0  0  0
 62131  1  0  0  0  0
 63132  1  6  0  0  0
 64133  1  0  0  0  0
 64134  1  0  0  0  0
 64135  1  0  0  0  0
 65136  1  0  0  0  0
 65137  1  0  0  0  0
 65138  1  0  0  0  0
 66139  1  6  0  0  0
 67140  1  0  0  0  0
 67141  1  0  0  0  0
 67142  1  0  0  0  0
 68143  1  0  0  0  0
 68144  1  0  0  0  0
 68145  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011365

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)\C([H])=C([H])/[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H77N7O13/c1-9-10-11-12-13-14-15-16-38(60)50-35(26-57)44(63)54-42(29(4)5)46(65)51-34(25-56)37(59)24-40(62)53-41(28(2)3)45(64)49-32-19-22-39(61)52-43(30(6)7)47(66)55(8)36(48(67)68-27-32)23-31-17-20-33(58)21-18-31/h17-22,28-30,32,34-37,41-43,56-59H,9-16,23-27H2,1-8H3,(H,49,64)(H,50,60)(H,51,65)(H,52,61)(H,53,62)(H,54,63)/b22-19-/t32-,34+,35+,36+,37+,41+,42+,43+/m1/s1

> <INCHI_KEY>
YFPWXNMZZVLLBZ-BYQHLXDWSA-N

> <FORMULA>
C48H77N7O13

> <MOLECULAR_WEIGHT>
960.18

> <EXACT_MASS>
959.557935567

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
104.81297060100451

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1S)-1-{[(1S)-1-{[(2S,3S)-1,3-dihydroxy-4-{[(1S)-1-{[(3S,6S,9Z,11R)-3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5,8-trioxo-6-(propan-2-yl)-1-oxa-4,7-diazacyclododec-9-en-11-yl]carbamoyl}-2-methylpropyl]carbamoyl}butan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}-2-hydroxyethyl]decanamide

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
1.577906056666669

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.64350390865381

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.50003623258129

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1113286094731

> <JCHEM_POLAR_SURFACE_AREA>
302.13

> <JCHEM_REFRACTIVITY>
251.08710000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S)-1-{[(1S)-1-{[(2S,3S)-1,3-dihydroxy-4-{[(1S)-1-{[(3S,6S,9Z,11R)-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5,8-trioxo-1-oxa-4,7-diazacyclododec-9-en-11-yl]carbamoyl}-2-methylpropyl]carbamoyl}butan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}-2-hydroxyethyl]decanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

145146  0  0  0  0  0  0  0  0999 V2000
   16.4785   -3.4396   -2.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3527   -2.9287   -1.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7055   -3.2465   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7183   -2.8480    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4413   -1.4458    0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9296   -0.5411   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6712    0.8049    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1258    1.8380   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8327    1.5428   -1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7030    1.2655   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8763    1.0281    1.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3429    1.2586   -0.6718 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3063    0.9669    0.2598 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9980    2.3251    0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9850    2.0361    1.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507    0.5136   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8786    0.5656   -1.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9853   -0.0004    0.4341 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7446   -0.4009   -0.1538 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6356   -0.1435    0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9382   -0.4428    2.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    0.3746    0.4457 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    0.6459    1.2945 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6969    0.4550    2.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9876   -0.8436    3.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671    1.9458    1.2227 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6113    2.9814    1.4846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461    2.3641    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5990    1.5404    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4694    0.3268    0.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192    2.2346    0.1900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1259    1.6633    0.2744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0813    2.4337   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6926    3.3968   -1.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4864    2.1262   -0.5523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4432    2.8779   -1.2901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2680    3.7738   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8425    3.3466    0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8164    2.0426    1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1767    1.9610    2.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3624    0.8138    0.8264 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7126    0.4132    0.6585 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.7165    1.5012    0.9937 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.1149    0.9208    0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5947    1.7744    2.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0800   -0.3341   -0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1737   -1.0399   -0.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5184   -0.4508   -1.8125 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3981   -0.0804   -2.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2123   -0.8928   -2.2272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2438   -2.2949   -2.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7270   -3.3221   -1.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7501   -3.9682   -1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0857   -4.9583   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4060   -5.3257   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7529   -6.3323    0.7614 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3662   -4.6842   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0227   -3.7014   -1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6168   -0.0160   -3.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7855   -0.3214   -4.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8856    1.1162   -2.9463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3657    2.1857   -2.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5707    1.6671    1.7490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5946    3.0175    2.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7837    0.6241    2.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7120   -1.9212   -0.3691 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8204   -2.3750   -1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7955   -2.6435    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5567   -4.5300   -2.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1598   -3.1748   -3.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4079   -2.9221   -2.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4683   -3.5410   -2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1330   -1.9143   -2.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8509   -4.3742   -0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7440   -2.8473   -0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9649   -3.3186    1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7049   -3.3679    0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3751   -0.9314    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7272   -1.3685    1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0278   -0.8080   -0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7235   -0.2289   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6736    1.1881    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0739    0.6778    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9097    2.1137   -1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9824    2.7739    0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5823    2.4570   -1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9968    0.7371   -1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1900    1.4618   -1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6069    0.3168    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9097    2.6805    1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6077    2.9631    0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1251    2.2799    1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -0.1000    1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988    0.0299   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287    0.5921   -0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626   -0.2299    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428    1.1219    2.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    0.7720    3.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103   -1.4573    3.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    2.0198    2.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652    3.7971    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936    3.4488    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039    2.4006   -0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    3.2753   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0891    0.6151   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7620    1.3060    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8192    3.5966   -1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3901    4.8017   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4089    4.1462    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6565    0.0441    0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8910   -0.3335    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6520    2.3772    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4306    0.9214   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2681    0.0030    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7928    1.6811    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5102    1.4441    3.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7529    1.2230    2.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5414    2.8739    2.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4412   -0.3731   -2.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3065    0.9997   -3.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1240   -0.6130   -3.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4544   -0.9666   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7913   -2.2647   -3.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1900   -2.5070   -3.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6919   -3.6963   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3040   -5.4469    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7217   -6.6050    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3940   -4.9548   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7492   -3.1733   -2.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6873    2.9698   -2.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3252    1.9744   -1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6417    1.2919    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4472    3.1320    3.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6895    3.1012    3.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6549    3.8684    1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7567   -0.2945    1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3906    0.2580    3.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7962    0.9505    2.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449   -2.1494   -0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6469   -1.8989   -2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8075   -2.0815   -0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7379   -3.4737   -1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8191   -2.7105    1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1620   -3.6853    0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5158   -2.0709    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 42 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 55 57  1  0
 57 58  2  0
 50 59  1  0
 59 60  2  0
 59 61  1  0
 61 62  1  0
 32 63  1  0
 63 64  1  0
 63 65  1  0
 19 66  1  0
 66 67  1  0
 66 68  1  0
 62 36  1  0
 58 52  1  0
  1 69  1  0
  1 70  1  0
  1 71  1  0
  2 72  1  0
  2 73  1  0
  3 74  1  0
  3 75  1  0
  4 76  1  0
  4 77  1  0
  5 78  1  0
  5 79  1  0
  6 80  1  0
  6 81  1  0
  7 82  1  0
  7 83  1  0
  8 84  1  0
  8 85  1  0
  9 86  1  0
  9 87  1  0
 12 88  1  0
 13 89  1  1
 14 90  1  0
 14 91  1  0
 15 92  1  0
 18 93  1  0
 19 94  1  6
 22 95  1  0
 23 96  1  6
 24 97  1  0
 24 98  1  0
 25 99  1  0
 26100  1  1
 27101  1  0
 28102  1  0
 28103  1  0
 31104  1  0
 32105  1  6
 35106  1  0
 36107  1  6
 37108  1  0
 38109  1  0
 41110  1  0
 42111  1  1
 43112  1  6
 44113  1  0
 44114  1  0
 44115  1  0
 45116  1  0
 45117  1  0
 45118  1  0
 49119  1  0
 49120  1  0
 49121  1  0
 50122  1  1
 51123  1  0
 51124  1  0
 53125  1  0
 54126  1  0
 56127  1  0
 57128  1  0
 58129  1  0
 62130  1  0
 62131  1  0
 63132  1  6
 64133  1  0
 64134  1  0
 64135  1  0
 65136  1  0
 65137  1  0
 65138  1  0
 66139  1  6
 67140  1  0
 67141  1  0
 67142  1  0
 68143  1  0
 68144  1  0
 68145  1  0
M  END

RDKit          3D

145146  0  0  0  0  0  0  0  0999 V2000
   16.4785   -3.4396   -2.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3527   -2.9287   -1.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7055   -3.2465   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7183   -2.8480    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4413   -1.4458    0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9296   -0.5411   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6712    0.8049    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1258    1.8380   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8327    1.5428   -1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7030    1.2655   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8763    1.0281    1.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3429    1.2586   -0.6718 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3063    0.9669    0.2598 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9980    2.3251    0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9850    2.0361    1.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507    0.5136   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8786    0.5656   -1.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9853   -0.0004    0.4341 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7446   -0.4009   -0.1538 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6356   -0.1435    0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9382   -0.4428    2.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    0.3746    0.4457 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    0.6459    1.2945 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6969    0.4550    2.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9876   -0.8436    3.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671    1.9458    1.2227 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6113    2.9814    1.4846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461    2.3641    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5990    1.5404    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4694    0.3268    0.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192    2.2346    0.1900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1259    1.6633    0.2744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0813    2.4337   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6926    3.3968   -1.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4864    2.1262   -0.5523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4432    2.8779   -1.2901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2680    3.7738   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8425    3.3466    0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8164    2.0426    1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1767    1.9610    2.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3624    0.8138    0.8264 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7126    0.4132    0.6585 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.7165    1.5012    0.9937 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.1149    0.9208    0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5947    1.7744    2.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0800   -0.3341   -0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1737   -1.0399   -0.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5184   -0.4508   -1.8125 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3981   -0.0804   -2.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2123   -0.8928   -2.2272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2438   -2.2949   -2.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7270   -3.3221   -1.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7501   -3.9682   -1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0857   -4.9583   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4060   -5.3257   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7529   -6.3323    0.7614 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3662   -4.6842   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0227   -3.7014   -1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6168   -0.0160   -3.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7855   -0.3214   -4.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8856    1.1162   -2.9463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3657    2.1857   -2.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5707    1.6671    1.7490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5946    3.0175    2.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7837    0.6241    2.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7120   -1.9212   -0.3691 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8204   -2.3750   -1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7955   -2.6435    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5567   -4.5300   -2.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1598   -3.1748   -3.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4079   -2.9221   -2.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4683   -3.5410   -2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1330   -1.9143   -2.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8509   -4.3742   -0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7440   -2.8473   -0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9649   -3.3186    1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7049   -3.3679    0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3751   -0.9314    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7272   -1.3685    1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0278   -0.8080   -0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7235   -0.2289   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6736    1.1881    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0739    0.6778    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9097    2.1137   -1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9824    2.7739    0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5823    2.4570   -1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9968    0.7371   -1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1900    1.4618   -1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6069    0.3168    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9097    2.6805    1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6077    2.9631    0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1251    2.2799    1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -0.1000    1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988    0.0299   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287    0.5921   -0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626   -0.2299    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428    1.1219    2.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    0.7720    3.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103   -1.4573    3.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    2.0198    2.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652    3.7971    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936    3.4488    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039    2.4006   -0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    3.2753   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0891    0.6151   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7620    1.3060    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8192    3.5966   -1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3901    4.8017   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4089    4.1462    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6565    0.0441    0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8910   -0.3335    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6520    2.3772    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4306    0.9214   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2681    0.0030    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7928    1.6811    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5102    1.4441    3.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7529    1.2230    2.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5414    2.8739    2.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4412   -0.3731   -2.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3065    0.9997   -3.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1240   -0.6130   -3.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4544   -0.9666   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7913   -2.2647   -3.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1900   -2.5070   -3.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6919   -3.6963   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3040   -5.4469    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7217   -6.6050    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3940   -4.9548   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7492   -3.1733   -2.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6873    2.9698   -2.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3252    1.9744   -1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6417    1.2919    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4472    3.1320    3.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6895    3.1012    3.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6549    3.8684    1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7567   -0.2945    1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3906    0.2580    3.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7962    0.9505    2.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449   -2.1494   -0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6469   -1.8989   -2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8075   -2.0815   -0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7379   -3.4737   -1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8191   -2.7105    1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1620   -3.6853    0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5158   -2.0709    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 42 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 55 57  1  0
 57 58  2  0
 50 59  1  0
 59 60  2  0
 59 61  1  0
 61 62  1  0
 32 63  1  0
 63 64  1  0
 63 65  1  0
 19 66  1  0
 66 67  1  0
 66 68  1  0
 62 36  1  0
 58 52  1  0
  1 69  1  0
  1 70  1  0
  1 71  1  0
  2 72  1  0
  2 73  1  0
  3 74  1  0
  3 75  1  0
  4 76  1  0
  4 77  1  0
  5 78  1  0
  5 79  1  0
  6 80  1  0
  6 81  1  0
  7 82  1  0
  7 83  1  0
  8 84  1  0
  8 85  1  0
  9 86  1  0
  9 87  1  0
 12 88  1  0
 13 89  1  1
 14 90  1  0
 14 91  1  0
 15 92  1  0
 18 93  1  0
 19 94  1  6
 22 95  1  0
 23 96  1  6
 24 97  1  0
 24 98  1  0
 25 99  1  0
 26100  1  1
 27101  1  0
 28102  1  0
 28103  1  0
 31104  1  0
 32105  1  6
 35106  1  0
 36107  1  6
 37108  1  0
 38109  1  0
 41110  1  0
 42111  1  1
 43112  1  6
 44113  1  0
 44114  1  0
 44115  1  0
 45116  1  0
 45117  1  0
 45118  1  0
 49119  1  0
 49120  1  0
 49121  1  0
 50122  1  1
 51123  1  0
 51124  1  0
 53125  1  0
 54126  1  0
 56127  1  0
 57128  1  0
 58129  1  0
 62130  1  0
 62131  1  0
 63132  1  6
 64133  1  0
 64134  1  0
 64135  1  0
 65136  1  0
 65137  1  0
 65138  1  0
 66139  1  6
 67140  1  0
 67141  1  0
 67142  1  0
 68143  1  0
 68144  1  0
 68145  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₈H₇₇N₇O₁₃

Average Mass

960.1800 Da

Monoisotopic Mass

959.55794 Da

IUPAC Name

N-[(1S)-1-{[(1S)-1-{[(2S,3S)-1,3-dihydroxy-4-{[(1S)-1-{[(3S,6S,9Z,11R)-3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5,8-trioxo-6-(propan-2-yl)-1-oxa-4,7-diazacyclododec-9-en-11-yl]carbamoyl}-2-methylpropyl]carbamoyl}butan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}-2-hydroxyethyl]decanamide

Traditional Name

N-[(1S)-1-{[(1S)-1-{[(2S,3S)-1,3-dihydroxy-4-{[(1S)-1-{[(3S,6S,9Z,11R)-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5,8-trioxo-1-oxa-4,7-diazacyclododec-9-en-11-yl]carbamoyl}-2-methylpropyl]carbamoyl}butan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}-2-hydroxyethyl]decanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1COC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@@H](NC(=O)\C=C/1)C(C)C

InChI Identifier

InChI=1S/C48H77N7O13/c1-9-10-11-12-13-14-15-16-38(60)50-35(26-57)44(63)54-42(29(4)5)46(65)51-34(25-56)37(59)24-40(62)53-41(28(2)3)45(64)49-32-19-22-39(61)52-43(30(6)7)47(66)55(8)36(48(67)68-27-32)23-31-17-20-33(58)21-18-31/h17-22,28-30,32,34-37,41-43,56-59H,9-16,23-27H2,1-8H3,(H,49,64)(H,50,60)(H,51,65)(H,52,61)(H,53,62)(H,54,63)/b22-19-/t32-,34+,35+,36+,37+,41+,42+,43+/m1/s1

InChI Key

YFPWXNMZZVLLBZ-BYQHLXDWSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Thalassospira sp. CNJ-328	NPAtlas	23270364

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4	ALOGPS
logP	1.58	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	302.13 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	251.09 m³·mol⁻¹	ChemAxon
Polarizability	104.81 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Showing NP-Card for Thalassospiramide A2 (NP0011365)

MOL for NP0011365 (Thalassospiramide A2)

3D MOL for NP0011365 (Thalassospiramide A2)

3D SDF for NP0011365 (Thalassospiramide A2)

3D-SDF for NP0011365 (Thalassospiramide A2)

PDB for NP0011365 (Thalassospiramide A2)

3D PDB for NP0011365 (Thalassospiramide A2)

SMILES for NP0011365 (Thalassospiramide A2)

INCHI for NP0011365 (Thalassospiramide A2)

Structure for NP0011365 (Thalassospiramide A2)

3D Structure for NP0011365 (Thalassospiramide A2)